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Theoretical study of the bonding in complexes and the transport of through rare gas (, Sr, and Ra; and 2; and )
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10.1063/1.3297891
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Affiliations:
1 School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom
2 Department of Science, Chatham University, Pittsburgh, Pennsylvania 15232, USA
3 School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom
4 Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, USA
a) Electronic mail: timothy.wright@nottingham.ac.uk.
J. Chem. Phys. 132, 054302 (2010)
/content/aip/journal/jcp/132/5/10.1063/1.3297891
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/5/10.1063/1.3297891

## Figures

FIG. 1.

Variation of values for , for , Sr, Ba, and Ra, and and 2. The solid lines are for the species, and the dashed lines are for the species. Different symbols represent different metals in each case: Ca, inverted triangles; Sr, squares; Ba circles; and Ra triangles. Note the presence of a minimum in the values observed at for each of the species; but that the species do not have such a minimum. Note that has a slightly longer bond length than . See text for further discussion.

FIG. 2.

BS plots for and (dots) employing calculated vibrational energy levels from the potentials described in the text. The lines are obtained by employing the Morse parameters for these species from Tables I and IV, obtained from the lowest few energy levels.

FIG. 3.

Comparison of mobility curves for (solid lines) and (dashed lines) in He at 300 K. In color, the Ca curves are in red, the Sr curves in blue, the Ba curves in green, and the Ra curves in black. If the image is in black and white, then at high the four sets of dashed lines correspond to , , , and from high to low , respectively; at low the corresponding ordering for the solid lines is , , , and

FIG. 4.

MOLDEN contour diagrams of the HOMO for each complex calculated at the RCCSD(T) values; where , Sr, Ba, and Ra. The values of the contours were selected both to show the details clearly for all complexes, and also to be as similar to each other as possible to allow comparison between the plots. The different colors indicate opposite signs of the wave function.

## Tables

Table I.

Spectroscopic constants for calculated at the RCCSD(T) level––see text for basis sets. is the equilibrium bond length, is the depth of the potential, is the energy between the zero-point and the asymptote, is the harmonic vibrational frequency, is the anharmonicity constant, is the equilibrium rotational constant at the minimum, is the harmonic force constant, and is the spin-rotation constant. Quantities in bold are results from the present study.

Table II.

Spectroscopic constants for calculated at the RCCSD(T) level–see text for basis sets. The symbols are defined in the header to Table I. Quantities in bold are results from the present study.

Table III.

Spectroscopic constants for calculated at the RCCSD(T) level–see text for basis sets. The symbols are defined in the header to Table I. All values are from the present study.

Table IV.

Spectroscopic constants for calculated at the RCCSD(T) level–see text for basis sets. The symbols are defined in the header to Table I. Quantities in bold are results from the present study.

Table V.

Spectroscopic constants for calculated at the RCCSD(T) level––see text for basis sets. The symbols are defined in the header to Table I. All values are from the present study.

Table VI.

Spectroscopic constants for calculated at the RCCSD(T) level––see text for basis sets. The symbols are defined in the header to Table I. All values are from the present study.

Table VII.

Spectroscopic constants for and calculated at the RHF level, and RCCSD(T) level (in square brackets)—see text for basis sets. RCCSD(T) values are taken from Tables I and IV. All values are from the present study.

Table VIII.

Spectroscopic constants for and calculated at the RHF level, and RCCSD(T) level (in square brackets)—see text for basis sets. RCCSD(T) values are taken from Tables II and V. All values are from the present study.

Table IX.

Spectroscopic constants for and calculated at the RHF level, and RCCSD(T) level (in square brackets)—see text for basis sets. RCCSD(T) values are taken from Tables III and VI. All values are from the present study.

Table X.

Comparison of values (angstrom) for (Refs. 21–24) and .

Table XI.

Energies of the lowest states of the , , , and ions (Ref. 34). These states are formed from an excitation of the outermost electron into the orbital in each case.

/content/aip/journal/jcp/132/5/10.1063/1.3297891
2010-02-03
2014-04-23

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